过渡金属硫族化物作为后石墨烯时代最具潜力的二维材料研究热点之一，因其丰富的物理性质比如半导体性、半金属性等而受到广泛关注。作为过渡金属硫族化物的典型代表，二硫化钼（MoS₂）凭借其卓越的化学稳定性、机械强度、大比表面积、高空穴迁移率及接近理论极限的亚阈值摆幅，在光电子器件、磁性纳米材料、电化学能源存储与太阳能转换等领域展现出巨大潜力。二维光电探测器在灵敏度、响应速度、波长选择性以及可集成性等方面的研究取得了重要进展，但在材料稳定性、器件性能优化和大规模制备等方面仍面临诸多挑战，限制了其在光电领域的广泛应用。因此，构建范德华异质结成为改善二维材料物理化学性能、拓展其应用范围的有效途径。纵向异质结通过垂直堆叠不同二维材料形成原子级界面耦合，可协同调控层间电荷传输、激子动力学及自旋相互作用等物理过程，为材料体系引入新颖的物理化学特性。横向异质结（面内键合型）因较强的相互作用，使二维材料呈现独特的物理及化学特性，在光电器件领域展现出广阔的应用潜力。然而，二维异质结在制备或者使用过程中，不可避免会出现材料缺陷或者应力应变，其存在形式与分布状态对器件性能具有决定性影响。因此，通过缺陷与应变工程，可实现局域电子结构的精准调制，有效调控载流子迁移率，对开发低噪声光电探测器、高灵敏度光响应器件具有重要意义。

本文聚焦MoS₂基异质结，从应变、构型及空位缺陷三个角度展开深入探讨。采用基于密度泛函理论的第一性原理计算方法，研究双轴应变对纵向MoS₂/BC₆N异质结的电子结构、光学性质和太阳能转化效率的影响。构建对称接触与非对称接触沿扶手椅形和锯齿形方向MoS₂/BC₆N异质结构的光电器件，利用非平衡格林函数方法，探究了其伏安特性以及线偏振光作用下的光电流强度。搭建横向MoS₂/VSe₂异质结，引入单原子Se、S、V、Mo空位以及双原子V和Se、Mo和S、2Se、2S、2V、2Mo空位，探究MoS₂/VSe₂光电探测器的光吸收率和光生电流效应。研究结果不仅揭示了MoS₂基异质结的物理性能调控机制，还通过应变、接触构型和缺陷工程等多维度调控策略，为开发新型高效的电子和光电器件提供了理论基础。主要研究内容与结果如下：

（1）系统研究了新型MoS₂/BC₆N范德华异质结在–8%至8%双轴应变下的太阳能转换效率、电子结构和光学性质。半导体MoS₂/BC₆N异质结具有间接带隙（1.02 eV）和II型能带。MoS₂/BC₆N的带隙随着拉伸应变增加减小到0.57 eV，随着压缩应变增加而增大到1.57 eV；当应变超过–4%时，能带类型向由II型转变为I型，呈现直接带隙。MoS₂/BC₆N异质结在可见光和紫外区均有较强的光吸收，最大吸收峰随拉伸应变增加产生红移，随压缩应变增加产生蓝移。本征MoS₂/BC₆N异质结的太阳能转换效率（PCE）为11.5%；其PCE随压缩应变增大而逐渐增大，随拉伸应变增大而减小。在应变为4%、2%、–2%和–4%时，PCE分别为5.6%、8.0%、16.1%和22.8%。因此，双轴应变可以有效地调制MoS₂/BC₆N异质结的电子结构、光学性质和PCE。MoS₂/BC₆N异质结优异的光学性能和超高的PCE，表明它们在光伏器件中应用潜力巨大。

（2）进一步构建了对称和非对称的MoS₂/BC₆N范德华异质结光电器件，通过第一性原理和非平衡格林函数方法，深入探讨其伏安特性曲线和光电流的产生机制，研究对称与非对称结构对器件性能的影响规律，旨在发掘其在新型光电器件中实现高光电导增益的潜力。研究发现，光生电流的大小同时受入射光的偏振率和光子能量的影响。在施加–1至+1 V电压范围内，对称电极结构的光电流比非对称电极结构的光电流高出一个数量级。沿锯齿形方向对称电极的MoS₂/BC₆N异质结在开关装置中适用性更强，电流迅速响应，随电压增加而线性增长，能有效提升开关速度及器件性能。MoS₂/BC₆N异质结在扶手椅方向展现出较高的光电流，相比对称电极，非对称电极能产生更高且明显变化的光电流，表明非对称电极在扶手椅形方向对光信号具有优异的响应速度和灵敏度。不对称接触扶手椅形方向MoS₂/BC₆N异质结非常适合开发高性能光电器件，在光学调制器中具有非凡潜力。

（3）通过构建MoS₂/VSe₂横向异质结，系统地分析了该异质结在本征状态及单原子、双原子空位缺陷状态下的光吸收特性，并评估了其在线偏振光照射下的光生电流效应。MoS₂/VSe₂异质结具有较高的本征光吸收率，且可通过引入空位缺陷来调节其在不同能量范围内的光吸收。在单原子和双原子空位调控下，MoS₂/VSe₂的吸收峰分别出现红移和蓝移现象。空位的引入进一步降低了材料的结构对称性，导致光电流的变化，包括反向光电流的产生和相位偏移现象。单原子空位的引入使光电流整体下降，而含Se的双空位则有效阻碍了电子-空穴的复合，增强了光电流。适当的空位缺陷可以显著提高消光比。因此MoS₂/VSe₂异质结光电探测器在光检测方面表现出较高的偏振灵敏度，在开发高响应度的偏振光检测设备领域展现巨大应用潜力。

Transition metal chalcogenides, as one of the most promising research hotspots in the post-graphene era of two-dimensional materials, have attracted widespread attention due to their rich physical properties, such as semiconducting and semimetallic behaviors. As a typical representative of transition metal chalcogenides, MoS₂ has demonstrated great potential in various fields, including optoelectronic devices, magnetic nanomaterials, electrochemical energy storage, and solar energy conversion, owing to its excellent chemical stability, mechanical strength, large specific surface area, high hole mobility, and subthreshold swing close to the theoretical limit. Significant progress has been made in the research of two-dimensional photodetectors in terms of sensitivity, response speed, wavelength selectivity, and integrability. However, challenges in material stability, device performance optimization, and large-scale fabrication still persist, limiting their widespread application in the optoelectronic field. Therefore, constructing van der Waals heterostructures has emerged as an effective strategy to improve the physicochemical properties of two-dimensional materials and expand their application scope. Vertical heterostructures, formed by vertically stacking different two-dimensional materials, enable atomic-level interfacial coupling, which allows for the synergistic modulation of interlayer charge transport, exciton dynamics, and spin interactions, introducing novel physicochemical properties to the material system. Lateral heterostructures (in-plane bonded type), due to stronger interlayer interactions, exhibit unique physical and chemical properties, showing great potential in optoelectronic devices. However, during the fabrication or usage of two-dimensional heterostructures, material defects or strain inevitably occur. The form and distribution of these defects and strain play a decisive role in device performance. Consequently, defect and strain engineering can achieve precise modulation of the local electronic structure, effectively tuning carrier mobility, which is of great significance for the development of low-noise photodetectors and high-sensitivity light-responsive devices.

This paper focuses on MoS₂-based heterostructures and conducts an in-depth discussion from three perspectives: strain, configuration, and vacancy defects. By employing the first-principles calculation method based on density functional theory, the effects of biaxial strain on the electronic structure, optical properties, and solar energy conversion efficiency of the longitudinal MoS₂/BC₆N heterostructure are investigated. Optoelectronic devices of symmetric and asymmetric contacts along the armchair and zigzag directions of MoS₂/BC₆N heterostructures are constructed. Using the non-equilibrium Green's function method, their current-voltage characteristics and photovoltaic response under linearly polarized light illumination are explored. Additionally, a lateral MoS₂/VSe₂ heterostructure is fabricated, and single-atom vacancies of Se, S, V, and Mo, as well as diatomic vacancies such as V and Se, Mo and S, 2Se, 2S, 2V, and 2Mo, are introduced to investigate the light absorption rate and photogenerated current effects of the MoS₂/VSe₂ photodetector. The research findings not only reveal the physical performance regulation mechanisms of MoS₂-based heterostructures but also provide a theoretical basis for the development of novel and efficient electronic and optoelectronic devices through multi-dimensional regulation strategies, including strain engineering, contact configuration design, and defect engineering. The main research contents and results are as follows:

(1) The power conversion efficiency (PCE), electronic structures, and optical properties of a novel MoS₂/BC₆N van der Waals heterostructure (vdWH) were systematically investigated under different biaxial strains ranging from –8% to 8% by first-principles density functional theory calculations. The semiconductive MoS₂/BC₆N vdWH exhibited indirect bandgap (1.02 eV) with type-II band alignment. The bandgap of the MoS₂/BC₆N vdWH decreased to 0.57 eV with increasing tensile strain, and increased to 1.57 eV with increasing compressive strain. When the strain exceeded –4%, the band alignment of the vdWH transformed from type-II to type-I, exhibiting a direct bandgap. Strong optical absorption of the MoS₂/BC₆N vdWH was observed in the visible and ultraviolet regions. The maximum absorption peak produced a redshift with increasing tensile strain and a blueshift as increasing compressive strain. The PCE of the intrinsic MoS₂/BC₆N vdWH was 11.5%, which gradually increased with increasing compressive strain but decreased with increasing tensile strain, that is, PCEs of 5.6%, 8.0%, 16.1%, and 22.8% for strain of 4%, 2%, –2%, and –4%, respectively. Therefore, the biaxial strain can effectively modulate the electronic structures, optical properties, and PCE of MoS₂/BC₆N vdWH. Moreover, their excellent optical properties and ultrahigh PCE indicate their significant potential for use in photovoltaic devices.

(2) We further constructed symmetric and asymmetric MoS₂/BC₆N van der Waals heterostructure photonic devices. By employing first-principles calculations and the non-equilibrium Green's function method, we conducted an in-depth investigation into their current-voltage (I-V) characteristics and the mechanisms of photocurrent generation. The study explored the influence of symmetric and asymmetric structures on the performance of the devices, aiming to uncover their potential for achieving high photoconductivity gain in novel photonic applications. The research findings reveal that the magnitude of the photocurrent is influenced by both the polarization rate of the incident light and the photon energy. Within the applied voltage range of –1 to +1 V, the photocurrent of the device with a symmetric electrode structure is one order of magnitude higher than that of the device with an asymmetric electrode structure. The MoS₂/BC₆N heterostructure with symmetric electrodes along the armchair direction exhibits stronger applicability in switching devices, with rapid current response and linear growth as the voltage increases, effectively enhancing the switching speed and device performance. The MoS₂/BC₆N heterostructure in the zigzag direction demonstrates higher photocurrents. Compared to symmetric electrodes, asymmetric electrodes generate higher and more pronounced photocurrents, indicating that asymmetric electrodes exhibit excellent response speed and sensitivity to optical signals in the zigzag direction. Asymmetric-contact MoS₂/BC₆N heterostructure in the zigzag direction are highly suitable for the development of high-performance photonic devices and hold extraordinary potential in optical modulators.

(3) By constructing a MoS₂/VSe₂ lateral heterostructure, the photovoltaic absorption properties of the heterostructure in its intrinsic state, as well as under single-atom and double-atom vacancy defect states, were systematically analyzed. Additionally, the photogenerated current effect under linearly polarized light illumination was evaluated. The MoS₂/VSe₂ heterostructure exhibits a high intrinsic absorption rate, and its light absorption in different energy ranges can be tuned by introducing vacancy defects. Under single-atom and double-atom vacancy modulation, the absorption peaks of MoS₂/VSe₂ exhibit redshift and blueshift phenomena, respectively. The introduction of vacancies further reduces the structural symmetry of the material, leading to changes in the photovoltaic current, including the generation of reverse photovoltaic current and phase shift phenomena. The introduction of single-atom vacancies generally reduces the photovoltaic current, while the presence of Se-containing double vacancies effectively suppresses electron-hole recombination, thereby enhancing the photovoltaic current. Appropriate vacancy defects can significantly improve the extinction ratio. Therefore, the MoS₂/VSe₂ heterostructure based photodetector demonstrates high polarization sensitivity in light detection, showcasing great potential for the development of high-response polarized light detection devices. 

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